Information card for entry 4079120

Structure parameters

• Formula: C35 H29 Fe3 N
• Calculated formula: C35 H29 Fe3 N
• SMILES: c1(cc(cc([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]2[cH]7[cH]8[cH]93)n1)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]8[cH]7[cH]6[cH]12
• Title of publication: Di- and Triferrocenyl (Hetero)Aromatics: Synthesis, Characterization, (Spectro-)Electrochemistry, and Calculations
• Authors of publication: Pfaff, Ulrike; Hildebrandt, Alexander; Schaarschmidt, Dieter; Hahn, Torsten; Liebing, Simon; Kortus, Jens; Lang, Heinrich
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 19
• Pages of publication: 6761
• a: 14.1603 ± 0.0005 Å
• b: 10.7021 ± 0.0003 Å
• c: 34.5829 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5240.9 ± 0.3 ų
• Cell temperature: 115 K
• Ambient diffraction temperature: 115 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No